3,4-difluoro-2-[(5-iodo-3-pyridinyl)amino]benzoic acid

C12H7F2IN2O2 — CID 71104167

IUPAC3,4-difluoro-2-[(5-iodo-3-pyridinyl)amino]benzoic acid
SMILESO=C(O)c1ccc(F)c(F)c1Nc1cncc(I)c1
InChIInChI=1S/C12H7F2IN2O2/c13-9-2-1-8(12(18)19)11(10(9)14)17-7-3-6(15)4-16-5-7/h1-5,17H,(H,18,19)
InChIKeyXYCDOIWJTNCUKW-UHFFFAOYSA-N
MW376.10 g/mol
LogP3.41
Rot. Bonds3

About 3,4-difluoro-2-[(5-iodo-3-pyridinyl)amino]benzoic acid

3,4-difluoro-2-[(5-iodo-3-pyridinyl)amino]benzoic acid (PubChem CID 71104167) has the molecular formula C12H7F2IN2O2 and a molecular weight of 376.10 g/mol. Its IUPAC name is 3,4-difluoro-2-[(5-iodo-3-pyridinyl)amino]benzoic acid.

Molecular Properties

Compound Name3,4-difluoro-2-[(5-iodo-3-pyridinyl)amino]benzoic acid
PubChem CID71104167
Molecular FormulaC12H7F2IN2O2
Molecular Weight376.10 g/mol
Exact Mass375.95
IUPAC Name3,4-difluoro-2-[(5-iodo-3-pyridinyl)amino]benzoic acid
SMILESO=C(O)c1ccc(F)c(F)c1Nc1cncc(I)c1
InChIInChI=1S/C12H7F2IN2O2/c13-9-2-1-8(12(18)19)11(10(9)14)17-7-3-6(15)4-16-5-7/h1-5,17H,(H,18,19)
InChIKeyXYCDOIWJTNCUKW-UHFFFAOYSA-N
XLogP3.41
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.10
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-[(5-chloro-3-pyridinyl)amino]-3,4-difluoro-N-oxobenzamide
CID 143653171
5-(2,6-difluoroanilino)pyridine-3-carboxylic acid
CID 82535068
N-(cyclopropylmethoxy)-3,4-difluoro-2-[(5-fluoro-3-pyridinyl)amino]benzamide
CID 89278624
2-[[(E)-but-2-en-2-yl]amino]-3,4-difluorobenzoic acid
CID 144842411
2-[(5-chloro-4,6-dimethyl-3-pyridinyl)amino]-3,4-difluorobenzoic acid
CID 71104165
2-(2-chloro-4-methylanilino)-3,4-difluorobenzoic acid
CID 142266274
2-(4-ethylsulfanyl-2-fluoroanilino)-3,4-difluorobenzoic acid
CID 22025691
1-[3,4-difluoro-2-(4-iodo-2-methylanilino)phenyl]ethanone
CID 23526715
3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-methylbenzamide
CID 122438576
2-fluoro-5-(pyridin-3-ylamino)benzoic acid
CID 82537495
4-fluoro-2-(pyridin-3-ylamino)benzoic acid
CID 139804655
2-fluoro-5-(pyrimidin-5-ylcarbamoylamino)benzoic acid
CID 107589277

Frequently Asked Questions

What is the IUPAC name of 3,4-difluoro-2-[(5-iodo-3-pyridinyl)amino]benzoic acid?
The IUPAC name of 3,4-difluoro-2-[(5-iodo-3-pyridinyl)amino]benzoic acid (CID 71104167) is 3,4-difluoro-2-[(5-iodo-3-pyridinyl)amino]benzoic acid.
What is the SMILES notation for 3,4-difluoro-2-[(5-iodo-3-pyridinyl)amino]benzoic acid?
The canonical SMILES for 3,4-difluoro-2-[(5-iodo-3-pyridinyl)amino]benzoic acid is O=C(O)c1ccc(F)c(F)c1Nc1cncc(I)c1.
What is the InChIKey of 3,4-difluoro-2-[(5-iodo-3-pyridinyl)amino]benzoic acid?
The InChIKey is XYCDOIWJTNCUKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7F2IN2O2/c13-9-2-1-8(12(18)19)11(10(9)14)17-7-3-6(15)4-16-5-7/h1-5,17H,(H,18,19).
What are the key properties of 3,4-difluoro-2-[(5-iodo-3-pyridinyl)amino]benzoic acid?
3,4-difluoro-2-[(5-iodo-3-pyridinyl)amino]benzoic acid has a molecular weight of 376.10 g/mol, XLogP of 3.41, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-difluoro-2-[(5-iodo-3-pyridinyl)amino]benzoic acid is sourced from PubChem (CID 71104167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).